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BioLiP

PDB CCD ID: 4Q4
Number of entries in BioLiP: 2
Chemical formula: C21 H26 Cl2 N4 O2
InChI: InChI=1S/C21H26Cl2N4O2/c1-12-18(14-4-3-5-15(22)17(14)23)26-16(10-28)20(25-12)27-8-6-21(7-9-27)11-29-13(2)19(21)24/h3-5,13,19,28H,6-11,24H2,1-2H3/t13-,19+/m0/s1
InChIKey: IKUYEYLZXGGCRD-ORAYPTAESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(nc(c(n1)N2CCC3(CC2)COC(C3N)C)CO)c4cccc(c4Cl)Cl
CACTVS 3.385C[C@@H]1OCC2(CCN(CC2)c3nc(C)c(nc3CO)c4cccc(Cl)c4Cl)[C@@H]1N
CACTVS 3.385C[CH]1OCC2(CCN(CC2)c3nc(C)c(nc3CO)c4cccc(Cl)c4Cl)[CH]1N
OpenEye OEToolkits 2.0.7Cc1c(nc(c(n1)N2CCC3(CC2)CO[C@H]([C@H]3N)C)CO)c4cccc(c4Cl)Cl
ACDLabs 12.01Clc1cccc(c1Cl)c1nc(CO)c(nc1C)N1CCC2(CC1)COC(C)C2N
Name:{3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(2,3-dichlorophenyl)-5-methylpyrazin-2-yl}methanol
ChEMBL: CHEMBL4752026
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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